2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

C15H15NO4S3 — CID 6528438

IUPAC2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCC(/C=C1\SC(=S)N(CCS(=O)(=O)O)C1=O)=C\c1ccccc1
InChIInChI=1S/C15H15NO4S3/c1-11(9-12-5-3-2-4-6-12)10-13-14(17)16(15(21)22-13)7-8-23(18,19)20/h2-6,9-10H,7-8H2,1H3,(H,18,19,20)/b11-9+,13-10-
InChIKeyQLUGXACALWHQNS-QXGKOBNPSA-N
MW369.49 g/mol
LogP2.72
Rot. Bonds5

About 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid

2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (PubChem CID 6528438) has the molecular formula C15H15NO4S3 and a molecular weight of 369.49 g/mol. Its IUPAC name is 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
PubChem CID6528438
Molecular FormulaC15H15NO4S3
Molecular Weight369.49 g/mol
Exact Mass369.02
IUPAC Name2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
SMILESCC(/C=C1\SC(=S)N(CCS(=O)(=O)O)C1=O)=C\c1ccccc1
InChIInChI=1S/C15H15NO4S3/c1-11(9-12-5-3-2-4-6-12)10-13-14(17)16(15(21)22-13)7-8-23(18,19)20/h2-6,9-10H,7-8H2,1H3,(H,18,19,20)/b11-9+,13-10-
InChIKeyQLUGXACALWHQNS-QXGKOBNPSA-N
XLogP2.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The IUPAC name of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid (CID 6528438) is 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The canonical SMILES for 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is CC(/C=C1\SC(=S)N(CCS(=O)(=O)O)C1=O)=C\c1ccccc1.
What is the InChIKey of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
The InChIKey is QLUGXACALWHQNS-QXGKOBNPSA-N. The full InChI is InChI=1S/C15H15NO4S3/c1-11(9-12-5-3-2-4-6-12)10-13-14(17)16(15(21)22-13)7-8-23(18,19)20/h2-6,9-10H,7-8H2,1H3,(H,18,19,20)/b11-9+,13-10-.
What are the key properties of 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid?
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid has a molecular weight of 369.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid is sourced from PubChem (CID 6528438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).